1-(4-{[butyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 500389
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(CC(COc2c(cc(CN(CCCC)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCCCN(Cc1ccc(c(c1)OC)OCC(CN1CCN(CC1)CC)O)C
• InChI: InChI=1S/C22H39N3O3/c1-5-7-10-23(3)16-19-8-9-21(22(15-19)27-4)28-18-20(26)17-25-13-11-24(6-2)12-14-25/h8-9,15,20,26H,5-7,10-14,16-18H2,1-4H3
• InChIKey: QHATXYQHAGMWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[butyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[butyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[butyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4752698
• LogD (pH = 7.4): -0.17973326
• Log P: 2.5154362
• 摩尔折射率: 116.181 cm^3
• 极化性: 45.6182 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -0.86
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8